NPASS drugs

Drug Information

Drug ID:	NPD5737
Drug Name:	Desoxycorticosterone Acetate
Molecular Formula:	C23H32O4
Canonical SMILES:	CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1
Standard InCHIKey:	VPGRYOFKCNULNK-ACXQXYJUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5737

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	140
0.1-0.2	813
0.2-0.3	3435
0.3-0.4	9353
0.4-0.5	6781
0.5-0.6	4175
0.6-0.7	4223
0.7-0.8	1769
0.8-0.85	177
0.85-0.9	22
0.9-0.95	2
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9412	NPC305039
High Similarity	0.9059	NPC195640
High Similarity	0.8941	NPC323765
High Similarity	0.8941	NPC470223
High Similarity	0.881	NPC100297
High Similarity	0.881	NPC327969
High Similarity	0.881	NPC321289
High Similarity	0.8764	NPC218301
High Similarity	0.875	NPC474570
High Similarity	0.8723	NPC271266

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Drug Structure

NPD5737 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 1.9297 2.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -2.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6844 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 3.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6859 -0.9721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8429 0.4863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8435 1.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -1.4584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4084 3.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -2.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 2.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 2.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 13 27 1 0 0 0 0 14 24 2 0 0 0 0 14 27 1 0 0 0 0 15 22 1 0 0 0 0 16 25 2 0 0 0 0 17 5 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 23 1 6 0 0 0 19 22 1 6 0 0 0 20 21 1 0 0 0 0 20 23 1 6 0 0 0 21 26 2 0 0 0 0 22 2 1 6 0 0 0 23 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	372.23
ALogP	0.6243
MLogP	3.55
XLogP	4.529
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	60.44
RO5 Violation	0